2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile

C16H14N2O2 — CID 19867781

IUPAC2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)c(N)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C16H14N2O2/c1-20-13-9-12(7-8-17)15(18)14(10-13)16(19)11-5-3-2-4-6-11/h2-6,9-10H,7,18H2,1H3
InChIKeyVOOMKTFSGJAYBX-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.57
Rot. Bonds4

About 2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile

2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile (PubChem CID 19867781) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile
PubChem CID19867781
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)c(N)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C16H14N2O2/c1-20-13-9-12(7-8-17)15(18)14(10-13)16(19)11-5-3-2-4-6-11/h2-6,9-10H,7,18H2,1H3
InChIKeyVOOMKTFSGJAYBX-UHFFFAOYSA-N
XLogP2.57
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
2-(3-benzoyl-2-chlorophenyl)acetonitrile
CID 12909830
2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile
CID 150702449
1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
(3-bromo-5-methoxyphenyl)-phenylmethanone
CID 169228126
(2-amino-3-methoxyphenyl)-phenylmethanone
CID 18185399
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile
CID 170838148
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile
CID 10325338
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
CID 175499515
CID 175499515

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile (CID 19867781) is 2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile is COc1cc(CC#N)c(N)c(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile?
The InChIKey is VOOMKTFSGJAYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-20-13-9-12(7-8-17)15(18)14(10-13)16(19)11-5-3-2-4-6-11/h2-6,9-10H,7,18H2,1H3.
What are the key properties of 2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile?
2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile is sourced from PubChem (CID 19867781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).